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Explicitly include STL headers used in test.
2020-09-09 M. Eric IrrgangExplicitly include STL headers used in test.
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2020-09-07 Pascal MerzMake EnergyOutput::addDataAtEnergyStep independent...
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2020-09-04 Pascal MerzIntroduce CheckpointData
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2020-09-03 Pascal MerzRemove unnecessary friend declaration
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2020-09-03 Pascal MerzMake dd_collect_vec independent of t_state
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2020-08-17 Pascal MerzUse proper doxygen tags in modular simulator
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2020-08-08 Mark AbrahamFix typo in docs
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2020-08-07 Pascal MerzIntroduce GlobalCommunicationHelper
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2020-07-17 Pascal MerzIntroduce modular simulator exceptions
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2020-07-15 Pascal MerzSeparate Element from FreeEnergyPerturbationData
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2020-07-15 Mark AbrahamDivide default communicator from DD communicators
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2020-07-08 Mark AbrahamFix issues found with clang-tidy
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2020-06-23 Pascal MerzRefactor simulator comparison tests
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2020-06-18 Pascal MerzModular simulator: Separate trajectory element and...
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2020-06-17 Pascal MerzFix style errors in modular simulator propagator
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2020-04-23 Pascal MerzMake boxdeformation independent of t_commrec
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2020-04-17 Pascal MerzMake global topology const in ISimulator
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2020-04-14 Pascal MerzReintroduce LJ Ewald tables
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2020-04-07 Pascal MerzMerge force and shellFC elements
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2020-04-07 Pascal MerzMake global topology const in minimization
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2020-04-06 Pascal MerzMake global topology constant in mdoutf
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2020-04-03 Pascal MerzFix expanded ensemble on checkpoint restarts
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2020-02-26 Pascal MerzFix constraint contribution to dhdl (modular simulator)
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2020-02-26 Pascal MerzFix calculation of reciprocal terms in rerun
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2020-02-21 Pascal MerzCorrect for skewed box in non-DD modular simulator
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2020-02-14 Pascal MerzFix reading of checkpoints with Parrinello-Rahman ...
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2020-02-14 Pascal MerzMove modular simulator decision before checkpoint loading
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2020-02-13 Pascal MerzExpose vsite counting
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2020-01-31 Pascal MerzMake t_inputrec const in ComputeGlobalsElement
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2019-12-17 Pascal MerzFix exact continuation modular simulator
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2019-12-12 Pascal MerzTest for expected output files
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2019-10-23 Pascal MerzFix log writing (modular simulator)
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2019-09-23 Pascal MerzParrinello-Rahman for md-vv
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2019-09-23 Pascal MerzParrinello-Rahman barostat for modular simulator (leap...
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2019-09-20 Pascal MerzFix restarts in modular simulator
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2019-09-20 Pascal MerzFix domdec for md-vv modular simulator
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2019-09-20 Pascal MerzRun simulator equivalence tests in double precision...
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2019-09-17 Pascal MerzMinor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-08-28 Pascal MerzIntroduce MicroState for modular simulator
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2019-08-05 Pascal MerzAdd trivial const qualifier to energy output
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2019-08-05 Pascal MerzAdd const getter to MDAtoms
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